Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4221,.4401,-.5654;.5155,-.3494,-1.2945;-.3062,.1543,.7931;-.133,1.7879,-.8005;-1.7832,.11,-.9839;-2.4145,-1.0065,-.4976;2.1958,-.1008,-.8579;3.1064,-1.4406,2.0454;2.2287,2.9287,-.7305;-5.5739,-1.4181,1.2241;3.0603,.1492,-.4623;3.1157,1.1886,-.5077;-2.954,-1.8472,-.1029;-3.6864,-1.5025,.5439;3.0175,-.1273,.5423;-2.3369,-2.3876,.4133;3.1411,2.6541,-.5785;3.3525,2.992,.3006;2.9261,-.4963,1.9556;1.9959,-.3994,2.2071;-4.7373,-.9964,1.4551;-4.8735,-.0608,1.2623;-1.9182,.1733,-1.9371; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 649.4882851376 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.899e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4221,.4401,-.5654;.5155,-.3494,-1.2945;-.3062,.1543,.7931;-.133,1.7879,-.8005;-1.7832,.11,-.9839;-2.4145,-1.0065,-.4976;2.1958,-.1008,-.8579;3.1064,-1.4406,2.0454;2.2287,2.9287,-.7305;-5.5739,-1.4181,1.2241;3.0603,.1492,-.4623;3.1157,1.1886,-.5077;-2.954,-1.8472,-.1029;-3.6864,-1.5025,.5439;3.0175,-.1273,.5423;-2.3369,-2.3876,.4133;3.1411,2.6541,-.5785;3.3525,2.992,.3006;2.9261,-.4963,1.9556;1.9959,-.3994,2.2071;-4.7373,-.9964,1.4551;-4.8735,-.0608,1.2623;-1.9182,.1733,-1.9371; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1627 GEPOL Volume 1061.6313 GEPOL Surface-area 810.9933 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16162351 649.48828514 -1431.64990864 -2364.77033146 933.12042282 -0.14859823 -1559.38243080 777.22080730 2.00635703 45.999991539387 45.999991539387 91.999983078774 -49.260766822268 -4.186258228586 -53.447025050854 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9112 -681.5859 -681.5327 -532.0685 -532.0476 -531.2603 -531.2348 -531.1916 -530.6718 -192.1434 -35.6477 -34.4190 -34.2562 -32.4993 -32.4347 -31.2080 -31.0802 -31.0040 -30.4072 -17.8637 -17.6330 -17.6149 -17.6010 -17.3221 -16.7117 -16.7035 -16.6801 -16.0920 -15.3007 -15.1095 -13.9790 -13.7607 -13.2137 -13.0845 -12.9358 -12.7767 -12.7545 -12.5269 -12.1754 -11.9967 -11.5604 -11.3891 -11.1016 -11.0698 -10.9632 -10.5119 2.9693 3.2789 3.8159 4.2330 4.7409 5.4480 5.6938 5.8297 5.9713 7.4218 7.8383 8.0040 8.3373 9.2979 9.3611 9.7292 10.4462 12.3465 12.5904 13.4062 14.8292 20.7082 21.1604 21.7172 22.4277 22.6289 22.9030 23.7248 24.1590 24.3251 24.3804 25.6553 25.9000 25.9384 25.9978 26.3675 26.8857 27.4648 27.8449 28.2658 28.4687 29.4534 30.0690 30.7297 30.8317 31.3548 31.4819 31.6064 31.8226 32.1045 32.1883 32.4425 32.7552 33.1738 33.2365 33.8674 33.9312 34.6822 35.5534 35.7367 35.8273 36.2755 36.8356 37.3846 37.7939 38.1164 39.7815 40.6970 42.4302 45.0137 45.7082 46.0574 46.2404 46.3531 46.5755 46.6816 47.1814 47.3259 47.3423 47.6248 47.6492 47.7042 47.8311 48.3071 48.5789 48.7014 48.8212 48.8763 49.0611 49.4373 49.9070 50.0153 51.6372 51.8771 52.3382 52.7134 53.6221 56.2380 62.1262 64.6430 64.7090 64.8368 65.7989 66.0240 67.1156 68.0805 70.1237 71.1112 71.8464 71.9884 72.2714 73.4317 76.4000 76.8808 78.6136 80.3556 82.7984 87.1890 88.6898 88.8602 270.5286 687.3767 688.0954 691.3123 693.6171 697.2049 697.2486 889.7546 890.6765 898.6354 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.709894 -0.423786 -0.402465 -0.402732 -0.770605 0.546407 0.519434 0.492812 0.488413 0.491372 -0.874287 0.520719 -0.859656 0.520037 0.519642 0.517591 -0.853842 0.491909 -0.853471 0.489826 -0.853636 0.491110 0.495316 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2901 9.4238 9.4025 9.4027 8.7706 0.4536 0.4806 0.5072 0.5116 0.5086 8.8743 0.4793 8.8597 0.4800 0.4804 0.4824 8.8538 0.5081 8.8535 0.5102 8.8536 0.5089 0.5047 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7099 -0.4238 -0.4025 -0.4027 -0.7706 0.5464 0.5194 0.4928 0.4884 0.4914 -0.8743 0.5207 -0.8597 0.5200 0.5196 0.5176 -0.8538 0.4919 -0.8535 0.4898 -0.8536 0.4911 0.4953 3.6488 0.9880 0.9932 0.9967 1.8778 0.7148 0.7539 0.7425 0.7533 0.7437 1.7331 0.7511 1.7467 0.7525 0.7526 0.7217 1.7349 0.7435 1.7353 0.7500 1.7332 0.7441 0.7370 3.6488 0.9880 0.9932 0.9967 1.8778 0.7148 0.7539 0.7425 0.7533 0.7437 1.7331 0.7511 1.7467 0.7525 0.7526 0.7217 1.7349 0.7435 1.7353 0.7500 1.7332 0.7441 0.7370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8249 0.9460 0.9491 0.8594 0.1209 0.2530 0.7262 0.4545 0.6282 0.7429 0.7364 0.7441 0.5194 0.5181 0.2330 0.5229 0.7188 0.2285 0.2340 0.7438 0.7385 0.7442 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007411767 -782.100702288214 -0.91911 -0.91421 -1.83332 -4.24053 2.55717 -1.68337 5.72373 -4.03905 1.68468 3.00548 7.63934 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4207,.4413,-.5617;.5175,-.3544,-1.2819;-.3082,.1621,.7971;-.1275,1.7854,-.8043;-1.782,.1142,-.9823;-2.4107,-1.0006,-.49;2.1931,-.1002,-.8569;3.1026,-1.4425,2.0434;2.2243,2.9268,-.7326;-5.5721,-1.4193,1.2251;3.0587,.1482,-.4629;3.1145,1.1876,-.5083;-2.9515,-1.8455,-.1059;-3.6895,-1.5063,.538;3.0162,-.1291,.5412;-2.3363,-2.3865,.4117;3.138,2.6541,-.5803;3.3499,2.9936,.2982;2.9242,-.4981,1.9544;1.9963,-.4001,2.2039;-4.7345,-.9981,1.4532;-4.8714,-.0623,1.2613;-1.9147,.1752,-1.9363; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 649.8889579175 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.888e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4207,.4413,-.5617;.5175,-.3544,-1.2819;-.3082,.1621,.7971;-.1275,1.7854,-.8043;-1.782,.1142,-.9823;-2.4107,-1.0006,-.49;2.1931,-.1002,-.8569;3.1026,-1.4425,2.0434;2.2243,2.9268,-.7326;-5.5721,-1.4193,1.2251;3.0587,.1482,-.4629;3.1145,1.1876,-.5083;-2.9515,-1.8455,-.1059;-3.6895,-1.5063,.538;3.0162,-.1291,.5412;-2.3363,-2.3865,.4117;3.138,2.6541,-.5803;3.3499,2.9936,.2982;2.9242,-.4981,1.9544;1.9963,-.4001,2.2039;-4.7345,-.9981,1.4532;-4.8714,-.0623,1.2613;-1.9147,.1752,-1.9363; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1623 GEPOL Volume 1061.0200 GEPOL Surface-area 810.4913 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16174311 649.88895792 -1432.05070103 -2365.55694271 933.50624168 -0.14850647 -1559.39474854 777.23300543 2.00634139 45.999986288464 45.999986288464 91.999972576929 -49.262283860187 -4.186488673069 -53.448772533256 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9147 -681.5880 -681.5370 -532.0689 -532.0432 -531.2494 -531.2305 -531.1922 -530.6733 -192.1375 -35.6640 -34.4268 -34.2692 -32.5011 -32.4321 -31.2116 -31.0816 -31.0073 -30.4050 -17.8627 -17.6343 -17.6147 -17.5982 -17.3218 -16.7293 -16.6978 -16.6796 -16.1000 -15.3099 -15.1197 -13.9853 -13.7636 -13.2165 -13.0871 -12.9393 -12.7810 -12.7569 -12.5252 -12.1792 -12.0004 -11.5638 -11.3919 -11.1015 -11.0709 -10.9616 -10.5118 2.9750 3.2793 3.8214 4.2330 4.7406 5.4643 5.7043 5.8315 5.9703 7.4256 7.8581 8.0033 8.3445 9.2968 9.3812 9.7291 10.4769 12.3492 12.5838 13.4345 14.8605 20.6945 21.1483 21.7177 22.4184 22.6293 22.9315 23.7208 24.1625 24.3439 24.3817 25.6579 25.8936 25.9291 26.0081 26.3639 26.8907 27.4681 27.8542 28.2649 28.4632 29.4443 30.0659 30.7149 30.8326 31.3561 31.4739 31.6020 31.8242 32.0959 32.2002 32.4312 32.7529 33.1737 33.2288 33.8591 33.9539 34.6795 35.5621 35.7673 35.8539 36.2751 36.8473 37.4132 37.8287 38.1543 39.7646 40.7141 42.4244 45.0157 45.7506 46.0628 46.2618 46.3614 46.5868 46.6943 47.1913 47.3271 47.3418 47.6217 47.6503 47.7025 47.8304 48.3117 48.6051 48.7082 48.8218 48.9193 49.0677 49.4379 49.9088 50.0182 51.6379 51.8871 52.3383 52.7152 53.6639 56.2556 62.1432 64.6545 64.7136 64.8591 65.8175 66.0518 67.1538 68.0866 70.1583 71.1775 71.8953 71.9854 72.2810 73.4238 76.4224 76.9220 78.6075 80.3663 82.8121 87.2043 88.7470 88.9019 270.5679 687.3952 688.1145 691.3171 693.6135 697.2135 697.2782 889.7950 890.7135 898.6671 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.708142 -0.423342 -0.401392 -0.401673 -0.770883 0.546684 0.519524 0.492875 0.488373 0.491400 -0.874520 0.520638 -0.859925 0.519964 0.519628 0.517408 -0.853924 0.491842 -0.853473 0.489633 -0.853534 0.491150 0.495406 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2919 9.4233 9.4014 9.4017 8.7709 0.4533 0.4805 0.5071 0.5116 0.5086 8.8745 0.4794 8.8599 0.4800 0.4804 0.4826 8.8539 0.5082 8.8535 0.5104 8.8535 0.5088 0.5046 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7081 -0.4233 -0.4014 -0.4017 -0.7709 0.5467 0.5195 0.4929 0.4884 0.4914 -0.8745 0.5206 -0.8599 0.5200 0.5196 0.5174 -0.8539 0.4918 -0.8535 0.4896 -0.8535 0.4912 0.4954 3.6510 0.9885 0.9945 0.9980 1.8773 0.7143 0.7539 0.7425 0.7535 0.7437 1.7330 0.7512 1.7463 0.7526 0.7526 0.7218 1.7348 0.7436 1.7352 0.7501 1.7335 0.7441 0.7370 3.6510 0.9885 0.9945 0.9980 1.8773 0.7143 0.7539 0.7425 0.7535 0.7437 1.7330 0.7512 1.7463 0.7526 0.7526 0.7218 1.7348 0.7436 1.7352 0.7501 1.7335 0.7441 0.7370 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8247 0.9474 0.9502 0.8590 0.1217 0.2529 0.7261 0.4540 0.6274 0.7429 0.7362 0.7441 0.5196 0.5184 0.2330 0.5228 0.7190 0.2288 0.2338 0.7439 0.7387 0.7442 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007419372 -782.100704928936 -0.93741 -0.90919 -1.84660 -4.24603 2.56113 -1.68490 5.69184 -4.01155 1.68030 3.01201 7.65593 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4207,.4413,-.5617;.5175,-.3544,-1.2819;-.3082,.1621,.7971;-.1275,1.7854,-.8043;-1.782,.1142,-.9823;-2.4107,-1.0006,-.49;2.1931,-.1002,-.8569;3.1026,-1.4425,2.0434;2.2243,2.9268,-.7326;-5.5721,-1.4193,1.2251;3.0587,.1482,-.4629;3.1145,1.1876,-.5083;-2.9515,-1.8455,-.1059;-3.6895,-1.5063,.538;3.0162,-.1291,.5412;-2.3363,-2.3865,.4117;3.138,2.6541,-.5803;3.3499,2.9936,.2982;2.9242,-.4981,1.9544;1.9963,-.4001,2.2039;-4.7345,-.9981,1.4532;-4.8714,-.0623,1.2613;-1.9147,.1752,-1.9363; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 649.8889579175 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.888e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.021 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.4207,.4413,-.5617;.5175,-.3544,-1.2819;-.3082,.1621,.7971;-.1275,1.7854,-.8043;-1.782,.1142,-.9823;-2.4107,-1.0006,-.49;2.1931,-.1002,-.8569;3.1026,-1.4425,2.0434;2.2243,2.9268,-.7326;-5.5721,-1.4193,1.2251;3.0587,.1482,-.4629;3.1145,1.1876,-.5083;-2.9515,-1.8455,-.1059;-3.6895,-1.5063,.538;3.0162,-.1291,.5412;-2.3363,-2.3865,.4117;3.138,2.6541,-.5803;3.3499,2.9936,.2982;2.9242,-.4981,1.9544;1.9963,-.4001,2.2039;-4.7345,-.9981,1.4532;-4.8714,-.0623,1.2613;-1.9147,.1752,-1.9363; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1623 GEPOL Volume 1061.0200 GEPOL Surface-area 810.4913 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16172586 649.88895792 -1432.05068378 -2365.55536606 933.50468227 -0.14850675 -1559.39343537 777.23170950 2.00634305 45.999986290270 45.999986290270 91.999972580539 -49.262251816507 -4.186487351497 -53.448739168003 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9120 -681.5856 -681.5332 -532.0663 -532.0462 -531.2401 -531.2348 -531.1931 -530.6742 -192.1336 -35.6625 -34.4256 -34.2677 -32.4998 -32.4328 -31.2099 -31.0821 -31.0061 -30.4052 -17.8622 -17.6335 -17.6145 -17.5983 -17.3212 -16.7255 -16.6992 -16.6800 -16.0992 -15.3087 -15.1189 -13.9848 -13.7631 -13.2162 -13.0858 -12.9390 -12.7800 -12.7558 -12.5256 -12.1782 -11.9997 -11.5627 -11.3913 -11.0995 -11.0712 -10.9610 -10.5117 2.9756 3.2792 3.8222 4.2329 4.7404 5.4648 5.7056 5.8314 5.9702 7.4263 7.8587 8.0035 8.3449 9.2971 9.3818 9.7301 10.4769 12.3508 12.5852 13.4360 14.8624 20.6948 21.1482 21.7183 22.4186 22.6301 22.9316 23.7214 24.1632 24.3444 24.3817 25.6585 25.8933 25.9285 26.0103 26.3637 26.8910 27.4694 27.8542 28.2653 28.4635 29.4449 30.0660 30.7151 30.8337 31.3558 31.4739 31.6023 31.8255 32.0962 32.2003 32.4315 32.7531 33.1742 33.2293 33.8596 33.9545 34.6799 35.5627 35.7675 35.8544 36.2756 36.8476 37.4138 37.8291 38.1548 39.7647 40.7145 42.4251 45.0164 45.7513 46.0638 46.2623 46.3617 46.5873 46.6946 47.1911 47.3280 47.3428 47.6232 47.6503 47.7024 47.8313 48.3124 48.6059 48.7083 48.8221 48.9201 49.0681 49.4387 49.9089 50.0185 51.6381 51.8874 52.3393 52.7155 53.6646 56.2562 62.1445 64.6549 64.7133 64.8608 65.8186 66.0533 67.1550 68.0866 70.1595 71.1784 71.8974 71.9851 72.2812 73.4246 76.4222 76.9229 78.6086 80.3661 82.8130 87.2058 88.7486 88.9038 270.5712 687.3976 688.1135 691.3190 693.6125 697.2156 697.2767 889.7974 890.7163 898.6696 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.708222 -0.423352 -0.401392 -0.401656 -0.770927 0.546690 0.519523 0.492800 0.488386 0.491411 -0.874505 0.520628 -0.859983 0.519985 0.519595 0.517417 -0.853997 0.491868 -0.853350 0.489618 -0.853544 0.491157 0.495406 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2918 9.4234 9.4014 9.4017 8.7709 0.4533 0.4805 0.5072 0.5116 0.5086 8.8745 0.4794 8.8600 0.4800 0.4804 0.4826 8.8540 0.5081 8.8533 0.5104 8.8535 0.5088 0.5046 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7082 -0.4234 -0.4014 -0.4017 -0.7709 0.5467 0.5195 0.4928 0.4884 0.4914 -0.8745 0.5206 -0.8600 0.5200 0.5196 0.5174 -0.8540 0.4919 -0.8533 0.4896 -0.8535 0.4912 0.4954 3.6509 0.9885 0.9945 0.9980 1.8772 0.7143 0.7539 0.7426 0.7535 0.7437 1.7330 0.7512 1.7463 0.7526 0.7527 0.7218 1.7347 0.7436 1.7354 0.7501 1.7335 0.7441 0.7370 3.6509 0.9885 0.9945 0.9980 1.8772 0.7143 0.7539 0.7426 0.7535 0.7437 1.7330 0.7512 1.7463 0.7526 0.7527 0.7218 1.7347 0.7436 1.7354 0.7501 1.7335 0.7441 0.7370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8246 0.9474 0.9502 0.8589 0.1218 0.2530 0.7261 0.4540 0.6274 0.7430 0.7362 0.7441 0.5196 0.5184 0.2329 0.5228 0.7190 0.2288 0.2339 0.7438 0.7387 0.7442 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007419372 -782.100687683468 -0.93741 -0.90943 -1.84684 -4.24603 2.56114 -1.68489 5.69184 -4.01127 1.68057 3.01231 7.65667